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Compound Detail

CHEMBL16193

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CCCCc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL16193
Phase Preclinical
Structure Type MOL
InChI Key OPAPDEANGWQVRT-UHFFFAOYSA-N
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

283.3
MW (Da)
3.14
ALogP
5
HBA
3
HBD
86.7
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N5O
MW 283.34
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.90

Activity Summary

IC50 6 meas. best 4.3
Ki 2 meas. best 5.12
EC50 1 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA polymerase alpha catalytic subunit
CHEMBL1828
 Ki 5.12 5.02 7500.0 2
Thymidine kinase
CHEMBL1795127
 IC50 4.3 4.3 50000.0 1
Thymidine kinase
CHEMBL1820
 EC50 4.3 4.3 50000.0 1
Thymidine kinase
CHEMBL1820
 IC50 4.3 4.3 50000.0 2
Thymidine kinase
CHEMBL3415
 IC50 4.3 4.3 50118.7 1
HeLa
CHEMBL399
 IC50 4.19 4.175 65000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA polymerase alpha catalytic subunit Ki = 7500.0 nM 5.12 Compound was tested for its inhibitory activity against HeLa DNA polymerase alph... 6694166
DNA polymerase alpha catalytic subunit Ki = 12000.0 nM 4.92 Compound was evaluated for the concentration which gives half-maximal inhibition... 3806587
Thymidine kinase EC50 = 50000.0 nM 4.3 Inhibitory activity against Herpes simplex virus type-I specific thymidine kinas... 2840499
Thymidine kinase IC50 = 50118.72 nM 4.3 Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells 1323680
Thymidine kinase IC50 = 50118.72 nM 4.3 Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells 1323680
Thymidine kinase IC50 = 50000.0 nM 4.3 Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simple... 2153203
Thymidine kinase IC50 = 50000.0 nM 4.3 Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simple... 2153203
HeLa IC50 = 65000.0 nM 4.19 Compound was evaluated for the effect on growth and macromolecule synthesis by H... 3806587
HeLa IC50 = 69000.0 nM 4.16 Compound was evaluated for the effect on DNA synthesis by HeLa cells in culture ... 3806587

Literature References

PubMed DOI Target Context # Activities
3806587 10.1021/jm00384a019 HeLa 6
1323680 10.1021/jm00094a007 Thymidine kinase 2
2153203 10.1021/jm00163a033 Thymidine kinase 2
3806587 10.1021/jm00384a019 DNA polymerase alpha catalytic subunit 1
6694166 10.1021/jm00368a012 DNA polymerase alpha catalytic subunit 1
2840499 10.1021/jm00403a004 Thymidine kinase 1

Data from ChEMBL 36 via Core Engine